In silico evaluation of compounds from Hypericum perforetum for anti-HIV activity

Abstract

Only a few medications are approved for the treatment of infected patients, despite the prevalence of HIV infection around the world and the absence of effective treatments for AIDS patients. The search for innovative anti-HIV medications with novel mechanisms of action and initiatives to lower attrition rates in the early stages of drug discovery is urgently needed. This study's goal is to assess Hypericum perforetum compounds for anti-HIV-1 activity after giving reported potential anti-HIV-1 leads priority. A series of recognised compounds from the medicinal plant H. perforetum were subjected to in silico HIV lead prioritisation. These molecules' energy-minimized architectures were docked with HIV-Protease. Using Autodock software, docking tests were conducted, and highly positive contacts between these compounds and the HIV-1 protease enzyme were found. With a higher docking score, occimene was discovered to be in the lead. Eight H. perforetum compounds were docked into HIV-1 protease in the current work, and one molecule, E-Beta-Ocimene, suggested that residues Asp29, Ile47, Val32, Leu76, and Pro79 might be crucial for the binding of these compounds. The findings indicated that there is room to increase the activity of occimene analogues in order to find an effective anti-HIV drug.

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